Crystallography Open Database

Information card for entry 2227627

Preview

Coordinates	2227627.cif
Structure factors	2227627.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Poly[bis(μ~4~-acetato-κ^4^<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>')bis(μ~3~- acetato-κ^3^<i>O</i>:<i>O</i>:<i>O</i>)(μ~2~-acetato- κ^2^<i>O</i>:<i>O</i>')(μ~2~-acetic acid-κ^2^<i>O</i>:<i>O</i>')di-μ-aquacopper(II)trisodium]
Formula	C12 H23 Cu Na3 O14
Calculated formula	C12 H23 Cu Na3 O14
SMILES	CC(=O)O[Cu](OC(C)=O)(OC(=O)C)OC(=O)C.CC([O-])=O.O=C(C)O.O.O.[Na+].[Na+].[Na+]
Title of publication	Poly[bis(μ~4~-acetato-κ^4^<i>O</i>:<i>O</i>:<i>O</i>':<i>O</i>')bis(μ~3~-acetato-κ^3^<i>O</i>:<i>O</i>:<i>O</i>)(μ~2~-acetato-κ^2^<i>O</i>:<i>O</i>')(μ~2~-acetic acid-κ^2^<i>O</i>:<i>O</i>')di-μ-aquacopper(II)trisodium]
Authors of publication	Jiang, Xiang-Yu; Yue, Xi-Gui
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	10
Pages of publication	m1244
a	14.571 ± 0.006 Å
b	6.768 ± 0.003 Å
c	22.653 ± 0.01 Å
α	90°
β	103.426 ± 0.019°
γ	90°
Cell volume	2172.9 ± 1.6 Å³
Cell temperature	290 ± 2 K
Ambient diffraction temperature	290 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0279
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0662
Weighted residual factors for all reflections included in the refinement	0.0684
Goodness-of-fit parameter for all reflections included in the refinement	1.027
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181197 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/76.	2227627.cif 2227627.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2227627.cif 2227627.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2227627.cif 2227627.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2227627.cif 2227627.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2227627.cif 2227627.hkl
5269	2010-12-22	hkl/ Adding Fobs data for the recent IUCr-published structres.	2227627.cif 2227627.hkl
4664	2010-12-18	../uploads/cif-deposit/cod/cif Adding structures of 2227627 via cif-deposit CGI script.	2227627.cif